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NCID-ZINC05439612

 MMsINC code: MMs02462937
Type: Neutral
Formula: C10H14N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1ncc2c1ncnc2NN
InChI:   InChI=1/C10H14N6O4/c11-15-8-4-1-14-16(9(4)13-3-12-8)10-7(19)6(18)5(2-17)20-10/h1,3,5-7,10,17-19H,2,11H2,(H,12,13,15)/t5-,6+,7+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.26 g/mol  logS: -0.80563  SlogP: -2.1811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949768  Sterimol/B1: 2.43389  Sterimol/B2: 3.99341  Sterimol/B3: 4.23175
  Sterimol/B4: 6.12343  Sterimol/L: 14.8975 
 
 Surface and Volume Properties
  Accessible surface: 486.185  Positive charged surface: 381.741  Negative charged surface: 98.6077  Volume: 234.125
  Hydrophobic surface: 182.975  Hydrophilic surface: 303.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.